1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one

C17H21N3O6 — CID 86729989

IUPAC1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O
InChIInChI=1S/C17H21N3O6/c1-17(24)14(22)12(9-21)26-15(17)20-8-7-13(18-16(20)23)19-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,21-22,24H,9-10H2,1H3,(H,18,19,23)/t12-,14-,15-,17-/m1/s1
InChIKeyWNHAVAAXZGXLDP-DNNBLBMLSA-N
MW363.37 g/mol
LogP-0.21
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one (PubChem CID 86729989) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
PubChem CID86729989
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O
InChIInChI=1S/C17H21N3O6/c1-17(24)14(22)12(9-21)26-15(17)20-8-7-13(18-16(20)23)19-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,21-22,24H,9-10H2,1H3,(H,18,19,23)/t12-,14-,15-,17-/m1/s1
InChIKeyWNHAVAAXZGXLDP-DNNBLBMLSA-N
XLogP-0.21
TPSA126.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
CID 90117830
4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90137137
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
(4-methoxyphenyl)methyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 56948995
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 118966291
4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 157338814
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 59367500
N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212055
N'-[1-[(4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212016
CID 140732651
CID 140732651

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one (CID 86729989) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The InChIKey is WNHAVAAXZGXLDP-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(24)14(22)12(9-21)26-15(17)20-8-7-13(18-16(20)23)19-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,21-22,24H,9-10H2,1H3,(H,18,19,23)/t12-,14-,15-,17-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one has a molecular weight of 363.37 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one is sourced from PubChem (CID 86729989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).